Closed stefsmeets closed 1 month ago
This PR implements a lammps reader for #47
Usage:
from gemdat import Trajectory traj = Trajectory.from_lammps( coords_file='lammps_coords.xyz', # trajectory data data_file='lammps_data.txt', # box file, contains lattice temperature=700, time_step=2, )
The file loading is fairly quick (couple of seconds for 100k steps with 80 atoms). The trajectory is cached for repeated loads.
This PR implements a lammps reader for #47
Usage:
The file loading is fairly quick (couple of seconds for 100k steps with 80 atoms). The trajectory is cached for repeated loads.
Todo